Low-temperature crystallization and X-ray structure determination of 2-methylpyridine at 153 K

摘要

The molecular and crystal structure of 2-methylpyridine or 2-picoline (1), melting point 206 K, was obtained from single crystal X-ray diffraction data by low-temperature crystallization of the liquid in a thin capillary on the diffractometer SMART 1000 CCD in a cold N-2 gas stream. The molecule has almost C, symmetry with all atoms in a plane except two hydrogen atoms of the CH3 group. Molecular geometry parameters obtained from the X-ray data and corrected for libration effect are in good agreement with those obtained from our ab initio calculations. Interesting peculiarity of the crystal packing of (1) is the C-H...pi intermolecular contact with short H...X distance 2.64 Angstrom, which can bring about the packing motif of (1) (X is the center of the aromatic ring, C is a carbon atom of the ring). (C) 2002 Elsevier Science B.V. All rights reserved. [References: 34]